benthiavalicarb_CONF576_gas

Title:	benthiavalicarb_CONF576_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399440
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H24FN3O3S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

50
benthiavalicarb_CONF576_gas
S	2.469612	-2.875249	-0.362562
F	6.699717	-0.010388	0.256841
O	-2.941853	-2.417774	-1.195154
O	-1.606487	2.753425	0.695352
O	-1.924262	2.179488	-1.466644
N	-2.679016	0.880973	0.245272
N	-1.267985	-1.386615	-0.087113
N	1.285935	-0.660904	0.209613
C	-4.748382	-0.426113	-0.104841
C	-3.308830	-0.137143	-0.556804
C	-2.493631	-1.432903	-0.642405
C	-0.324454	-2.464443	-0.228039
C	-5.624986	0.809983	-0.262141
C	-4.819070	-0.973490	1.318019
C	1.053767	-1.882172	-0.097170
C	-0.558570	-3.580427	0.791375
C	-2.060421	1.968327	-0.288444
C	3.457153	-1.494240	-0.034538
C	2.633013	-0.396470	0.253243
C	-0.847399	3.916136	0.331857
C	4.842345	-1.392884	-0.039443
C	3.210245	0.837615	0.541437
C	0.044907	4.224245	1.517938
C	-1.771551	5.068727	-0.012862
C	5.371131	-0.154956	0.252236
C	4.584251	0.957082	0.540615
H	-3.347306	0.245346	-1.580673
H	-5.119847	-1.201334	-0.778005
H	-0.425312	-2.892332	-1.231655
H	-6.662485	0.578748	-0.018265
H	-5.602887	1.189854	-1.284448
H	-5.306918	1.619277	0.397293
H	-5.843515	-1.251994	1.565677
H	-4.513380	-0.234792	2.064103
H	-4.203351	-1.863984	1.449052
H	-2.782708	0.845266	1.246050
H	-0.912483	-0.511011	0.264565
H	-0.448616	-3.204697	1.808230
H	0.145443	-4.401428	0.650850
H	-1.563598	-3.978430	0.667647
H	-0.229799	3.676927	-0.537627
H	5.487295	-2.231494	-0.262850
H	2.577151	1.687118	0.758657
H	0.674531	5.085538	1.295393
H	-0.540499	4.459526	2.407821
H	0.698220	3.383375	1.753484
H	-1.184510	5.953773	-0.260619
H	-2.416609	5.320968	0.830218
H	-2.395321	4.835558	-0.874074
H	5.060801	1.902877	0.758566

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C18	1.729168
S1	C15	1.749643
F2	C25	1.336436
O3	C11	1.215074
O4	C17	1.338017
O4	C20	1.435354
O5	C17	1.204692
N6	H36	1.006769
N6	C17	1.360092
N6	C10	1.441025
N7	H37	1.008336
N7	C11	1.346365
N7	C12	1.439383
N8	C19	1.373480
N8	C15	1.280435
C9	C10	1.536257
C9	H28	1.091835
C9	C14	1.526155
C9	C13	1.523519
C10	C11	1.533255
C10	H27	1.093657
C12	C15	1.501885
C12	H29	1.095676
C12	C16	1.529521
C13	H30	1.090573
C13	H31	1.090826
C13	H32	1.091319
C14	H34	1.093509
C14	H33	1.090131
C14	H35	1.090532
C16	H39	1.090607
C16	H38	1.089613
C16	H40	1.088024
C18	C19	1.402542
C18	C21	1.388904
C19	C22	1.392558
C20	H41	1.093002
C20	C23	1.515892
C20	C24	1.517021
C21	C25	1.377373
C21	H42	1.081267
C22	C26	1.379190
C22	H43	1.081503
C23	H44	1.089852
C23	H45	1.090848
C23	H46	1.090579
C24	H48	1.091105
C24	H47	1.090554
C24	H49	1.088643
C25	C26	1.392469
C26	H50	1.081263

Total SCF energy

	Value	Units
Total Energy	-1588.55088676	Eh
Nuclear Repulsion	2566.13052337	Eh
Electronic Energy	-4154.68141013	Eh
One Electron Energy	-7275.37104499	Eh
Two Electron Energy	3120.68963486	Eh
Potential Energy	-3171.42234205	Eh
Kinetic Energy	1582.87145529	Eh
Virial Ratio	2.00358806
Dispersion correction	-0.025226498	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-43.41655	43.78806	0.37151
y	18.40936	-17.94930	0.46006
z	9.15620	-7.81688	1.33932
μ [Debye]			3.72133

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1588.55088676	Eh
Final Single Point Energy	-1588.57611326
Nuclear Repulsion	2566.13052337	Eh
Dispersion correction	-0.025226498	Eh

Report data

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